5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 243086
• Molecular Formular: C13H16ClNO6S
• Molecular Mass: 349.78724
• Monoisotopic Mass: 349.03868592
• SMILES: S(=O)(=O)(NC(C(=O)O)C(CC)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: CCC(C(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)8-4-5-10(14)9(6-8)12(16)17/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: CNKFCEUBFWDWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-{[(1-carboxy-2-methylbutyl)amino]sulfonyl}-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD06257151
• PubChem SID: 164298996
• PubChem CID: 5120365

CALCULATED PROPERTIES

• Acid pKa: 2.516972
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7906282
• LogD (pH = 7.4): -4.541331
• Log P: 2.4433916
• Molar Refractivity: 79.3487 cm^3
• Polarizability: 31.629303 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%